GENERAL INFO

Title: 000182176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -787.369574151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6837 -2.4756 1.2495 4.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9617 -104.7681 -100.7925 3.2967 -5.1939 1.5382

JOB |

Energies

Energy Value Units
SCF Done: -787.369615239 Eh
Zero-point correction 0.320445 Eh
Thermal correction to Energy 0.339185 Eh
Thermal correction to Enthalpy 0.340129 Eh
Thermal correction to Gibbs Free Energy 0.273118 Eh
Sum of electronic and zero-point Energies -787.049170 Eh
Sum of electronic and thermal Energies -787.030430 Eh
Sum of electronic and thermal Enthalpies -787.029486 Eh
Sum of electronic and thermal Free Energies -787.096497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6280 2.8445 -0.0285 4.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1190 -104.8966 -101.5388 5.7700 1.3623 0.0512

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